1,1-dihydroxyethylurea

C3H8N2O3 — CID 54031376

IUPAC1,1-dihydroxyethylurea
SMILESCC(O)(O)NC(N)=O
InChIInChI=1S/C3H8N2O3/c1-3(7,8)5-2(4)6/h7-8H,1H3,(H3,4,5,6)
InChIKeyLFVKWYAHXGFKAQ-UHFFFAOYSA-N
MW120.11 g/mol
LogP-1.69
Rot. Bonds1

About 1,1-dihydroxyethylurea

1,1-dihydroxyethylurea (PubChem CID 54031376) has the molecular formula C3H8N2O3 and a molecular weight of 120.11 g/mol. Its IUPAC name is 1,1-dihydroxyethylurea.

Molecular Properties

Compound Name1,1-dihydroxyethylurea
PubChem CID54031376
Molecular FormulaC3H8N2O3
Molecular Weight120.11 g/mol
Exact Mass120.05
IUPAC Name1,1-dihydroxyethylurea
SMILESCC(O)(O)NC(N)=O
InChIInChI=1S/C3H8N2O3/c1-3(7,8)5-2(4)6/h7-8H,1H3,(H3,4,5,6)
InChIKeyLFVKWYAHXGFKAQ-UHFFFAOYSA-N
XLogP-1.69
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 5-1.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihydroxyethylurea?
The IUPAC name of 1,1-dihydroxyethylurea (CID 54031376) is 1,1-dihydroxyethylurea.
What is the SMILES notation for 1,1-dihydroxyethylurea?
The canonical SMILES for 1,1-dihydroxyethylurea is CC(O)(O)NC(N)=O.
What is the InChIKey of 1,1-dihydroxyethylurea?
The InChIKey is LFVKWYAHXGFKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2O3/c1-3(7,8)5-2(4)6/h7-8H,1H3,(H3,4,5,6).
What are the key properties of 1,1-dihydroxyethylurea?
1,1-dihydroxyethylurea has a molecular weight of 120.11 g/mol, XLogP of -1.69, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihydroxyethylurea is sourced from PubChem (CID 54031376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).